N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 672772
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c([nH]nc1C)C)CNc1c2c(CN(C(=O)c3cnccc3)CC2)ncn1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1c(C)n[nH]c1C)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-12-16(13(2)25-24-12)9-21-18-15-5-7-26(10-17(15)22-11-23-18)19(27)14-4-3-6-20-8-14/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: FXEDDJKDIGJLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.045138
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37311196
• LogD (pH = 7.4): 0.4023329
• Log P: 0.40271324
• 摩尔折射率: 105.3857 cm^3
• 极化性: 37.781082 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.19
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4